[Wien] TDDFT in Wien2k

[Peter Blaha]

No, WIEN2k does not have TDDFT.
It does not work that well for solids unless you put in model kernels tailored
to your specific problem.

Furthermore, I guess an (inorganic) solid is quite different from organic
molecules. It is a "rigid" object and I've never seen that somebody
considers geometry relaxations in a solid.

Usually one sticks to the "primitive" independent particle approximation,
which uses the groundstate bands or the "final state rule" (core holes)
to calculate optical/X-ray properties.

Electronic correlations between the hole and the electron can be included
by eg. BSE, but this code is not released within WIEN2k and the calculations
are VERY expensive.



Jonas Baltrusaitis schrieb:
> Can Wien2k perform calculations similar to those performed by other 
> software packages in gas phase, e.g. TDDFT absorption/emission, where 
> geometry is optimized in ground state and vertical excitation calculated 
> for absorption and then geometry optimized in excited state and vertical 
> emission calculated again to get emission properties? I've been doing 
> this way but now I know certain crystal structures and I would rather 
> use crystalline calculations.
> I take that x-ray emission/absorption calculations in Wien2k as one of 
> the features is not what I am talking about above?
> 
> Any related references would help, also
> 
> thanks
> 
> Jonas
> 
> 
> 
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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